Molecular Structure Description The Electrotopological State

The entire thrust of industrial drug research is now directed toward the use of predictive methods and strategies to reduce the number of compounds made and tested. Furthermore, these theoretical/computational methods are increasingly part of a general approach to chemical problems. Among non-empirical structure indices, the electrotopological state of atoms in a molecule is a new paradigm, providing a descriptor of intermolecular interactions at submolecular sights that is easy to calculate and information-rich. One of the authors (Hall) has included the E-state in his widely used MOLCONN computer program. Tripos has incorporated this index as an optional module for structure-activity analyses using a new Web-based tool called CHEMenlighten. Key Features* Reflects the rich experience of the authors as developers of the E-state method* Provides a first-hand account of the origins and use of this new paradigm * Includes E-Calc software on CD-ROM for hands-on experience with the method * Offers strategies for drug design